Thermal transport properties of WSe2 monolayer with tilt grain boundaries

IF 5.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2025-11-01 Epub Date: 2025-10-23 DOI:10.1016/j.flatc.2025.100964

Nuruzzaman Sakib , Md Rashidul Alam , Sara Neshani , Kasra Momeni

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Abstract

Two-dimensional transition metal dichalcogenides like tungsten diselenide (WSe₂) have exceptional electronic, optical, and thermal properties, which are critical for advanced device applications. However, understanding the impact of grain boundaries (GBs) on thermal conductivity remains limited. This study investigates the influence of tilt GBs on thermal transport in monolayer WSe₂ through non-equilibrium molecular dynamics simulations utilizing a reactive force field (ReaxFF). We systematically examined GBs with misorientation angles ranging from 1.12° to 21.79°, corresponding to pentagon-heptagon (5|7) defect densities from 0.00595 Å⁻¹ to 0.11445 Å⁻¹. Results show a significant reduction in thermal conductivity from 23.7 ± 0.96 W/mK for pristine WSe₂ to approximately 10.1 W/mK at the highest GB angle of 21.79°, highlighting enhanced phonon scattering. Additionally, Kapitza resistance notably increases from 0.31 m²K/GW at the lowest defect density (1.12°) to 5.08 m²K/GW at the highest defect density (21.79°), reflecting diminished heat transfer efficiency. This research underscores the critical role of GBs in modulating thermal transport in WSe₂ monolayers, providing valuable insights for thermal management in nanoscale electronic and thermoelectric devices, and paving the way for optimized device performance in next-generation flexible electronics.

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倾斜晶界WSe2单层的热输运性质

二维过渡金属二硫族化合物，如二硒化钨（WSe₂）具有卓越的电子，光学和热性能，这对于先进的设备应用至关重要。然而，对晶界（GBs）对导热性的影响的理解仍然有限。本研究利用反作用力场（ReaxFF）进行非平衡分子动力学模拟，研究倾斜GBs对单层WSe 2中热输运的影响。我们系统地检测了取向角为1.12°至21.79°的gb，对应于五边形-七边形（5 bbb7）缺陷密度为0.00595 Å−1至0.11445 Å−1。结果表明，在最高GB角为21.79°时，原始WSe 2的热导率从23.7±0.96 W/mK显著降低至约10.1 W/mK，声子散射增强。此外，Kapitza电阻从最低缺陷密度（1.12°）时的0.31 m2K/GW显著增加到最高缺陷密度（21.79°）时的5.08 m2K/GW，反映了传热效率的降低。该研究强调了GBs在调节WSe 2单层热输运中的关键作用，为纳米级电子和热电器件的热管理提供了有价值的见解，并为下一代柔性电子器件的优化器件性能铺平了道路。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)